============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 0 rings ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3hr5V1 ALA 7 HA 0.00 -0.04 0.18 -0.75 4.34 3.73 3hr5V1 ALA 7 HB3 0.00 -0.04 0.03 -0.04 1.41 1.36 3hr5V1 GLN 8 H 0.00 0.09 0.07 -0.55 8.47 8.08 3hr5V1 GLN 8 HA 0.00 -0.01 0.49 -0.75 4.36 4.08 3hr5V1 GLN 8 HB2 0.00 -0.00 0.09 -0.04 2.15 2.20 3hr5V1 GLN 8 HB3 0.00 0.04 -0.00 -0.04 2.02 2.02 3hr5V1 GLN 8 HG2 0.00 -0.03 0.04 -0.04 2.40 2.37 3hr5V1 GLN 8 HG3 0.00 0.00 0.05 -0.04 2.39 2.40 3hr5V1 GLN 8 HE21 0.00 -0.01 0.01 -0.04 6.97 6.93 3hr5V1 GLN 8 HE22 0.00 -0.01 -0.00 -0.04 7.69 7.64 3hr5V1 SER 9 H 0.00 0.07 0.17 -0.55 8.46 8.15 3hr5V1 SER 9 HA 0.00 0.17 0.72 -0.75 4.49 4.63 3hr5V1 SER 9 HB2 0.00 0.07 -0.06 -0.04 3.95 3.92 3hr5V1 SER 9 HB3 0.00 0.04 0.05 -0.04 3.93 3.98 3hr5V1 GLN 10 H 0.00 0.14 0.13 -0.55 8.47 8.20 3hr5V1 GLN 10 HA 0.00 0.02 0.56 -0.75 4.36 4.19 3hr5V1 GLN 10 HB2 0.00 0.04 0.14 -0.04 2.15 2.29 3hr5V1 GLN 10 HB3 0.00 -0.02 0.19 -0.04 2.02 2.15 3hr5V1 GLN 10 HG2 0.00 0.05 -0.10 -0.04 2.40 2.31 3hr5V1 GLN 10 HG3 0.00 -0.04 0.05 -0.04 2.39 2.36 3hr5V1 GLN 10 HE21 0.00 -0.09 -0.04 -0.04 6.97 6.80 3hr5V1 GLN 10 HE22 0.00 0.11 -0.01 -0.04 7.69 7.76 3hr5V1 ARG 11 H 0.00 0.17 0.17 -0.55 8.46 8.25 3hr5V1 ARG 11 HA 0.00 0.19 0.80 -0.75 4.34 4.57 3hr5V1 ARG 11 HB2 0.00 -0.01 0.11 -0.04 1.90 1.96 3hr5V1 ARG 11 HB3 0.00 -0.02 0.18 -0.04 1.80 1.92 3hr5V1 ARG 11 HG2 0.00 0.21 -0.27 -0.04 1.67 1.57 3hr5V1 ARG 11 HG3 0.00 -0.03 -0.00 -0.04 1.67 1.60 3hr5V1 ARG 11 HD2 0.00 -0.03 -0.07 -0.04 3.22 3.08 3hr5V1 ARG 11 HD3 0.00 -0.03 -0.00 -0.04 3.22 3.14 3hr5V1 ALA 12 H 0.00 0.21 -0.13 -0.55 8.40 7.94 3hr5V1 ALA 12 HA 0.00 0.16 0.51 -0.75 4.34 4.25 3hr5V1 ALA 12 HB3 0.00 0.01 0.04 -0.04 1.41 1.41 3hr5V1 PRO 13 HA 0.00 0.13 0.41 -0.51 4.44 4.48 3hr5V1 PRO 13 HB2 0.00 -0.16 0.08 -0.04 2.28 2.15 3hr5V1 PRO 13 HB3 0.00 0.11 0.12 -0.04 2.02 2.20 3hr5V1 PRO 13 HG2 0.00 -0.03 0.06 -0.04 2.03 2.01 3hr5V1 PRO 13 HG3 0.00 0.11 0.07 -0.04 2.03 2.16 3hr5V1 PRO 13 HD2 0.00 0.11 0.20 -0.04 3.68 3.95 3hr5V1 PRO 13 HD3 0.00 0.19 0.12 -0.04 3.65 3.92 3hr5V1 ASP 14 H 0.00 0.17 0.16 -0.55 8.40 8.18 3hr5V1 ASP 14 HA 0.00 0.16 0.51 -0.75 4.63 4.54 3hr5V1 ASP 14 HB2 0.00 -0.04 0.07 -0.04 2.71 2.71 3hr5V1 ASP 14 HB3 0.00 0.06 0.10 -0.04 2.70 2.81 3hr5V1 ARG 15 H 0.00 -0.08 -0.50 -0.55 8.46 7.33 3hr5V1 ARG 15 HA 0.00 0.10 0.48 -0.75 4.34 4.16 3hr5V1 ARG 15 HB2 0.00 -0.06 -0.01 -0.04 1.90 1.79 3hr5V1 ARG 15 HB3 0.00 0.04 -0.04 -0.04 1.80 1.76 3hr5V1 ARG 15 HG2 0.00 0.05 0.01 -0.04 1.67 1.69 3hr5V1 ARG 15 HG3 0.00 -0.08 0.00 -0.04 1.67 1.55 3hr5V1 ARG 15 HD2 0.00 0.03 -0.00 -0.04 3.22 3.20 3hr5V1 ARG 15 HD3 0.00 0.00 -0.00 -0.04 3.22 3.18 3hr5V1 VAL 16 H 0.00 0.24 -0.34 -0.55 8.24 7.59 3hr5V1 VAL 16 HA 0.00 0.23 0.57 -0.75 4.13 4.18 3hr5V1 VAL 16 HB 0.00 0.04 0.01 -0.04 2.12 2.13 3hr5V1 VAL 16 HG13 0.00 0.00 0.01 -0.04 0.97 0.94 3hr5V1 VAL 16 HG23 0.00 -0.01 -0.13 -0.04 0.95 0.77